5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H29N3O2S — CID 140667925

IUPAC5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2CCC(N(C)C)CC2)C(=O)N(CC)C1=S
InChIInChI=1S/C19H29N3O2S/c1-5-21-17(23)16(18(24)22(6-2)19(21)25)9-7-8-14-10-12-15(13-11-14)20(3)4/h7-9,14-15H,5-6,10-13H2,1-4H3/b8-7+
InChIKeyYCEKTIIUFKXPDU-BQYQJAHWSA-N
MW363.53 g/mol
LogP2.58
Rot. Bonds5

About 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667925) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667925
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2CCC(N(C)C)CC2)C(=O)N(CC)C1=S
InChIInChI=1S/C19H29N3O2S/c1-5-21-17(23)16(18(24)22(6-2)19(21)25)9-7-8-14-10-12-15(13-11-14)20(3)4/h7-9,14-15H,5-6,10-13H2,1-4H3/b8-7+
InChIKeyYCEKTIIUFKXPDU-BQYQJAHWSA-N
XLogP2.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667925) is 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/C2CCC(N(C)C)CC2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YCEKTIIUFKXPDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-5-21-17(23)16(18(24)22(6-2)19(21)25)9-7-8-14-10-12-15(13-11-14)20(3)4/h7-9,14-15H,5-6,10-13H2,1-4H3/b8-7+.
What are the key properties of 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 363.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).